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Free radical complexes of copper(I): geometry and ground state
Polyhedron (2003)
  • Jon E Stevens, University of Detroit Mercy
  • David J R Brook, San Jose State University
  • Vincent W Abeyta, University of Detroit Mercy
Abstract
DFT calculations were performed on the singlet and triplet states of a series of copper(I)–bis(radical) complexes. For a copper(I)–bis(iminonitroxide) complex, the results are consistent with experimental data, predicting a triplet ground state and an excited singlet at 38.7 cm−1. For two related copper(I)–bis(verdazyl) complexes, the calculations predict a triplet ground state and singlet excited states at 58.6 and 34.9 cm−1, respectively; however both the minimized structure and singlet–triplet separation are inconsistent with experimental data. We suggest that the difference between theory and experiment is a result of intermolecular interactions within the crystal lattice.
Disciplines
Publication Date
2003
Publisher Statement
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Citation Information
Jon E Stevens, David J R Brook and Vincent W Abeyta. "Free radical complexes of copper(I): geometry and ground state" Polyhedron Vol. 22 Iss. 14-15 (2003)
Available at: http://works.bepress.com/david_brook/11/